[3-methyl-6-(2-phenylmethoxyethylamino)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C32H37F3N4O2 — CID 67025369

IUPAC[3-methyl-6-(2-phenylmethoxyethylamino)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)c(NCCOCc2ccccc2)nc1C(=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C32H37F3N4O2/c1-23-20-28(25-10-7-11-26(21-25)32(33,34)35)30(36-14-19-41-22-24-8-3-2-4-9-24)37-29(23)31(40)39-17-12-27(13-18-39)38-15-5-6-16-38/h2-4,7-11,20-21,27H,5-6,12-19,22H2,1H3,(H,36,37)
InChIKeyJBUIXBLAKNVKCS-UHFFFAOYSA-N
MW566.67 g/mol
LogP6.40
Rot. Bonds9

About [3-methyl-6-(2-phenylmethoxyethylamino)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[3-methyl-6-(2-phenylmethoxyethylamino)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 67025369) has the molecular formula C32H37F3N4O2 and a molecular weight of 566.67 g/mol. Its IUPAC name is [3-methyl-6-(2-phenylmethoxyethylamino)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-methyl-6-(2-phenylmethoxyethylamino)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID67025369
Molecular FormulaC32H37F3N4O2
Molecular Weight566.67 g/mol
Exact Mass566.29
IUPAC Name[3-methyl-6-(2-phenylmethoxyethylamino)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)c(NCCOCc2ccccc2)nc1C(=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C32H37F3N4O2/c1-23-20-28(25-10-7-11-26(21-25)32(33,34)35)30(36-14-19-41-22-24-8-3-2-4-9-24)37-29(23)31(40)39-17-12-27(13-18-39)38-15-5-6-16-38/h2-4,7-11,20-21,27H,5-6,12-19,22H2,1H3,(H,36,37)
InChIKeyJBUIXBLAKNVKCS-UHFFFAOYSA-N
XLogP6.40
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.67
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-6-(2-phenylmethoxyethylamino)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [3-methyl-6-(2-phenylmethoxyethylamino)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 67025369) is [3-methyl-6-(2-phenylmethoxyethylamino)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-methyl-6-(2-phenylmethoxyethylamino)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [3-methyl-6-(2-phenylmethoxyethylamino)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is Cc1cc(-c2cccc(C(F)(F)F)c2)c(NCCOCc2ccccc2)nc1C(=O)N1CCC(N2CCCC2)CC1.
What is the InChIKey of [3-methyl-6-(2-phenylmethoxyethylamino)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is JBUIXBLAKNVKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N4O2/c1-23-20-28(25-10-7-11-26(21-25)32(33,34)35)30(36-14-19-41-22-24-8-3-2-4-9-24)37-29(23)31(40)39-17-12-27(13-18-39)38-15-5-6-16-38/h2-4,7-11,20-21,27H,5-6,12-19,22H2,1H3,(H,36,37).
What are the key properties of [3-methyl-6-(2-phenylmethoxyethylamino)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[3-methyl-6-(2-phenylmethoxyethylamino)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 566.67 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-6-(2-phenylmethoxyethylamino)-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 67025369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).